ChemSpider 2D Image | (10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-bromonicotinate | C24H26BrN3O3

(10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-bromonicotinate

  • Molecular FormulaC24H26BrN3O3
  • Average mass484.385 Da
  • Monoisotopic mass483.115753 Da
  • ChemSpider ID4320

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(10-Methoxy-1,6-dimethylergolin-8-yl)methyl 5-bromonicotinate [ACD/IUPAC Name]
(10-Methoxy-1,6-dimethylergolin-8-yl)methyl-5-bromnicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 5-bromo-, (10-methoxy-1,6-dimethylergolin-8-yl)methyl ester [ACD/Index Name]
5-Bromonicotinate de (10-méthoxy-1,6-diméthylergolin-8-yl)méthyle [French] [ACD/IUPAC Name]
(10-methoxy-1,6-dimethylergolin-8-yl)methyl 5-bromopyridine-3-carboxylate
[(8R,10S)-10-Methoxy-1,6-dimethylergolin-8-yl]methyl 5-bromopyridine-3-carboxylate
10-Methoxy-1,6-dimethylergoline-8β-methanol 5-bromonicotinate ester
27848-84-6 [RN]
28706-44-7 [RN]
5-Bromopyridine-3-carboxylic acid [(8R,10S)-10-methoxy-1,6-dimethylergolin-8-yl]methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC150531 [DBID]
RP 19651 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 594.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 204.71
ACD/KOC (pH 5.5): 878.51
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1455.55
ACD/KOC (pH 7.4): 6246.36
Polar Surface Area: 57 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 328.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5797
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.422 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2557
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3683  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6859  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1508
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1810
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 18.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  1.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.2558 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.969 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.104E+005
      Log Koc:  5.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.508E+013  hours   (2.712E+012 days)
    Half-Life from Model Lake :   7.1E+014  hours   (2.958E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21e-008       0.699        1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

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